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All results from a given calculation for AsN (Arsenic mononitride)

using model chemistry: B3LYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-2290.674974
Energy at 298.15K-2290.673289
HF Energy-2290.674974
Nuclear repulsion energy75.855291
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1142 1104 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 570.9 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 551.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVTZ
B
0.55022

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.329
As2 0.000 0.000 0.282

Atom - Atom Distances (Å)
  N1 As2
N11.6115
As21.6115

picture of Arsenic mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.362      
2 As 0.362      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.965 2.965
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.163 0.000 0.000
y 0.000 -22.163 0.000
z 0.000 0.000 -26.450
Traceless
 xyz
x 2.143 0.000 0.000
y 0.000 2.143 0.000
z 0.000 0.000 -4.286
Polar
3z2-r2-8.573
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.356 0.000 0.000
y 0.000 3.356 0.000
z 0.000 0.000 5.780


<r2> (average value of r2) Å2
<r2> 29.732
(<r2>)1/2 5.453